ethyl 2-[1-methyl-4-(trifluoromethyl)indol-2-yl]-2-oxoacetate

C14H12F3NO3 — CID 115072489

IUPACethyl 2-[1-methyl-4-(trifluoromethyl)indol-2-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc2c(C(F)(F)F)cccc2n1C
InChIInChI=1S/C14H12F3NO3/c1-3-21-13(20)12(19)11-7-8-9(14(15,16)17)5-4-6-10(8)18(11)2/h4-7H,3H2,1-2H3
InChIKeyKBKQSGZWLRJLNP-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.94
Rot. Bonds3

About ethyl 2-[1-methyl-4-(trifluoromethyl)indol-2-yl]-2-oxoacetate

ethyl 2-[1-methyl-4-(trifluoromethyl)indol-2-yl]-2-oxoacetate (PubChem CID 115072489) has the molecular formula C14H12F3NO3 and a molecular weight of 299.25 g/mol. Its IUPAC name is ethyl 2-[1-methyl-4-(trifluoromethyl)indol-2-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[1-methyl-4-(trifluoromethyl)indol-2-yl]-2-oxoacetate
PubChem CID115072489
Molecular FormulaC14H12F3NO3
Molecular Weight299.25 g/mol
Exact Mass299.08
IUPAC Nameethyl 2-[1-methyl-4-(trifluoromethyl)indol-2-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc2c(C(F)(F)F)cccc2n1C
InChIInChI=1S/C14H12F3NO3/c1-3-21-13(20)12(19)11-7-8-9(14(15,16)17)5-4-6-10(8)18(11)2/h4-7H,3H2,1-2H3
InChIKeyKBKQSGZWLRJLNP-UHFFFAOYSA-N
XLogP2.94
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-methyl-4-(trifluoromethyl)indol-2-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[1-methyl-4-(trifluoromethyl)indol-2-yl]-2-oxoacetate (CID 115072489) is ethyl 2-[1-methyl-4-(trifluoromethyl)indol-2-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[1-methyl-4-(trifluoromethyl)indol-2-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[1-methyl-4-(trifluoromethyl)indol-2-yl]-2-oxoacetate is CCOC(=O)C(=O)c1cc2c(C(F)(F)F)cccc2n1C.
What is the InChIKey of ethyl 2-[1-methyl-4-(trifluoromethyl)indol-2-yl]-2-oxoacetate?
The InChIKey is KBKQSGZWLRJLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO3/c1-3-21-13(20)12(19)11-7-8-9(14(15,16)17)5-4-6-10(8)18(11)2/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2-[1-methyl-4-(trifluoromethyl)indol-2-yl]-2-oxoacetate?
ethyl 2-[1-methyl-4-(trifluoromethyl)indol-2-yl]-2-oxoacetate has a molecular weight of 299.25 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-methyl-4-(trifluoromethyl)indol-2-yl]-2-oxoacetate is sourced from PubChem (CID 115072489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).